2024/05/29 by Tianyu Zhu, Linqing Peng, Zhu, Tianyu +7
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum and electron transport phenomena #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2405.18709
openalex publication_date 2024/05/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Although it has served as the testing ground for quantum many-body methods for decades, the precise description of Kondo physics with material specificity remains challenging. Here, we present a systematic ab initio approach to converge towards an exact zero-temperature electronic treatment of Kondo correlations. Across a series of 3d transition metals, we extract Kondo temperatures matching the subtle experimental trends, with an accuracy exceeding that of standard models. We further obtain microscopic insight into the origin of these trends. More broadly, we demonstrate the possibility to start from fully ab initio many-body simulations and push towards the realm of converged predictions.